USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 388 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 ASN :FLIP amide:sc= -1.84! C(o=-3.5!,f=-1.8!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.804 K(o=0.8,f=-0.0016) USER MOD Single : A 13 MET CE :methyl -134:sc= 0 (180deg=-0.114) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 79:sc= 0.547 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0907 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -154:sc= -0.457 (180deg=-1.09) USER MOD Single : A 34 LYS NZ :NH3+ 153:sc= 1.29 (180deg=0.216) USER MOD Single : A 37 GLN : amide:sc= 0.779 K(o=0.78,f=-0.63) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc=-0.00617 X(o=-0.0062,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N ASN A 2 -3.614 -6.032 -3.002 1.00 0.00 N ATOM 32 CA ASN A 2 -2.802 -5.054 -3.664 1.00 0.00 C ATOM 33 C ASN A 2 -3.353 -3.689 -3.351 1.00 0.00 C ATOM 34 O ASN A 2 -4.556 -3.536 -3.073 1.00 0.00 O ATOM 35 CB ASN A 2 -2.798 -5.258 -5.190 1.00 0.00 C ATOM 36 CG ASN A 2 -1.844 -6.338 -5.660 1.00 0.00 C ATOM 37 OD1 ASN A 2 -0.641 -6.332 -5.162 1.00 0.00 O flip ATOM 38 ND2 ASN A 2 -2.187 -7.148 -6.519 1.00 0.00 N flip ATOM 0 HA ASN A 2 -1.776 -5.156 -3.310 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.807 -5.510 -5.516 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.533 -4.317 -5.672 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.137 -7.127 -6.889 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.521 -7.841 -6.861 1.00 0.00 H new ATOM 45 N ARG A 3 -2.507 -2.719 -3.357 1.00 0.00 N ATOM 46 CA ARG A 3 -2.910 -1.374 -3.148 1.00 0.00 C ATOM 47 C ARG A 3 -2.145 -0.495 -4.096 1.00 0.00 C ATOM 48 O ARG A 3 -1.061 -0.872 -4.564 1.00 0.00 O ATOM 49 CB ARG A 3 -2.672 -0.929 -1.710 1.00 0.00 C ATOM 50 CG ARG A 3 -3.836 -0.143 -1.144 1.00 0.00 C ATOM 51 CD ARG A 3 -4.940 -1.091 -0.714 1.00 0.00 C ATOM 52 NE ARG A 3 -6.284 -0.551 -0.932 1.00 0.00 N ATOM 53 CZ ARG A 3 -7.258 -1.187 -1.615 1.00 0.00 C ATOM 54 NH1 ARG A 3 -6.988 -2.304 -2.322 1.00 0.00 N ATOM 55 NH2 ARG A 3 -8.489 -0.688 -1.619 1.00 0.00 N ATOM 0 H ARG A 3 -1.506 -2.839 -3.509 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.981 -1.295 -3.334 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.493 -1.805 -1.087 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.770 -0.318 -1.667 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.504 0.452 -0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.214 0.553 -1.893 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.839 -2.028 -1.262 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.817 -1.325 0.343 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.498 0.367 -0.541 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.039 -2.677 -2.344 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.733 -2.776 -2.834 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.693 0.171 -1.108 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.230 -1.164 -2.133 1.00 0.00 H new ATOM 69 N LEU A 4 -2.696 0.646 -4.380 1.00 0.00 N ATOM 70 CA LEU A 4 -2.105 1.586 -5.282 1.00 0.00 C ATOM 71 C LEU A 4 -1.927 2.883 -4.550 1.00 0.00 C ATOM 72 O LEU A 4 -2.853 3.338 -3.862 1.00 0.00 O ATOM 73 CB LEU A 4 -3.030 1.813 -6.481 1.00 0.00 C ATOM 74 CG LEU A 4 -3.327 0.599 -7.370 1.00 0.00 C ATOM 75 CD1 LEU A 4 -4.329 0.963 -8.451 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.054 0.063 -7.993 1.00 0.00 C ATOM 0 H LEU A 4 -3.584 0.955 -3.984 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.148 1.207 -5.640 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -3.978 2.201 -6.109 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.591 2.591 -7.105 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.758 -0.182 -6.743 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.528 0.090 -9.072 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.257 1.298 -7.989 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.922 1.763 -9.070 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.290 -0.798 -8.619 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.592 0.840 -8.603 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.363 -0.239 -7.206 1.00 0.00 H new ATOM 88 N GLY A 5 -0.766 3.463 -4.646 1.00 0.00 N ATOM 89 CA GLY A 5 -0.551 4.725 -4.016 1.00 0.00 C ATOM 90 C GLY A 5 0.511 5.502 -4.687 1.00 0.00 C ATOM 91 O GLY A 5 1.384 4.939 -5.320 1.00 0.00 O ATOM 0 H GLY A 5 0.036 3.084 -5.150 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.479 5.297 -4.023 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.281 4.568 -2.972 1.00 0.00 H new ATOM 95 N ILE A 6 0.449 6.775 -4.530 1.00 0.00 N ATOM 96 CA ILE A 6 1.383 7.674 -5.131 1.00 0.00 C ATOM 97 C ILE A 6 2.459 7.969 -4.142 1.00 0.00 C ATOM 98 O ILE A 6 2.164 8.274 -2.990 1.00 0.00 O ATOM 99 CB ILE A 6 0.695 9.000 -5.551 1.00 0.00 C ATOM 100 CG1 ILE A 6 -0.511 8.715 -6.458 1.00 0.00 C ATOM 101 CG2 ILE A 6 1.687 9.911 -6.260 1.00 0.00 C ATOM 102 CD1 ILE A 6 -1.396 9.917 -6.705 1.00 0.00 C ATOM 0 H ILE A 6 -0.266 7.237 -3.969 1.00 0.00 H new ATOM 0 HA ILE A 6 1.796 7.208 -6.026 1.00 0.00 H new ATOM 0 HB ILE A 6 0.341 9.505 -4.652 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.151 8.339 -7.416 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.110 7.922 -6.010 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.189 10.837 -6.548 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.516 10.138 -5.589 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.068 9.411 -7.151 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.224 9.632 -7.354 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.788 10.281 -5.755 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.814 10.705 -7.184 1.00 0.00 H new ATOM 114 N ILE A 7 3.691 7.836 -4.559 1.00 0.00 N ATOM 115 CA ILE A 7 4.797 8.142 -3.696 1.00 0.00 C ATOM 116 C ILE A 7 4.803 9.617 -3.419 1.00 0.00 C ATOM 117 O ILE A 7 5.084 10.430 -4.297 1.00 0.00 O ATOM 118 CB ILE A 7 6.145 7.712 -4.294 1.00 0.00 C ATOM 119 CG1 ILE A 7 6.137 6.213 -4.583 1.00 0.00 C ATOM 120 CG2 ILE A 7 7.289 8.067 -3.346 1.00 0.00 C ATOM 121 CD1 ILE A 7 6.026 5.348 -3.342 1.00 0.00 C ATOM 0 H ILE A 7 3.952 7.517 -5.492 1.00 0.00 H new ATOM 0 HA ILE A 7 4.669 7.580 -2.771 1.00 0.00 H new ATOM 0 HB ILE A 7 6.298 8.248 -5.231 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.304 5.986 -5.248 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.051 5.951 -5.116 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.236 7.755 -3.786 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.303 9.144 -3.180 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.145 7.555 -2.394 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.027 4.297 -3.630 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.873 5.545 -2.684 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.099 5.580 -2.819 1.00 0.00 H new ATOM 133 N TYR A 8 4.450 9.935 -2.223 1.00 0.00 N ATOM 134 CA TYR A 8 4.333 11.276 -1.771 1.00 0.00 C ATOM 135 C TYR A 8 5.668 11.748 -1.239 1.00 0.00 C ATOM 136 O TYR A 8 6.031 12.913 -1.397 1.00 0.00 O ATOM 137 CB TYR A 8 3.273 11.321 -0.661 1.00 0.00 C ATOM 138 CG TYR A 8 2.832 12.702 -0.254 1.00 0.00 C ATOM 139 CD1 TYR A 8 1.795 13.334 -0.916 1.00 0.00 C ATOM 140 CD2 TYR A 8 3.440 13.368 0.803 1.00 0.00 C ATOM 141 CE1 TYR A 8 1.379 14.598 -0.544 1.00 0.00 C ATOM 142 CE2 TYR A 8 3.032 14.627 1.181 1.00 0.00 C ATOM 143 CZ TYR A 8 2.000 15.239 0.506 1.00 0.00 C ATOM 144 OH TYR A 8 1.590 16.502 0.880 1.00 0.00 O ATOM 0 H TYR A 8 4.227 9.243 -1.507 1.00 0.00 H new ATOM 0 HA TYR A 8 4.035 11.930 -2.591 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.399 10.760 -0.992 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.667 10.809 0.217 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.303 12.832 -1.736 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.247 12.889 1.338 1.00 0.00 H new ATOM 0 HE1 TYR A 8 0.571 15.081 -1.073 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.519 15.132 2.002 1.00 0.00 H new ATOM 0 HH TYR A 8 2.130 16.810 1.637 1.00 0.00 H new ATOM 154 N GLU A 9 6.401 10.826 -0.636 1.00 0.00 N ATOM 155 CA GLU A 9 7.650 11.130 0.023 1.00 0.00 C ATOM 156 C GLU A 9 8.403 9.810 0.261 1.00 0.00 C ATOM 157 O GLU A 9 7.774 8.751 0.339 1.00 0.00 O ATOM 158 CB GLU A 9 7.305 11.804 1.361 1.00 0.00 C ATOM 159 CG GLU A 9 8.448 12.419 2.126 1.00 0.00 C ATOM 160 CD GLU A 9 7.980 12.924 3.470 1.00 0.00 C ATOM 161 OE1 GLU A 9 8.087 14.137 3.751 1.00 0.00 O ATOM 162 OE2 GLU A 9 7.477 12.112 4.274 1.00 0.00 O ATOM 0 H GLU A 9 6.140 9.841 -0.593 1.00 0.00 H new ATOM 0 HA GLU A 9 8.279 11.791 -0.574 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.567 12.583 1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.827 11.063 2.002 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.238 11.681 2.264 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.876 13.241 1.552 1.00 0.00 H new ATOM 169 N ILE A 10 9.715 9.867 0.346 1.00 0.00 N ATOM 170 CA ILE A 10 10.539 8.692 0.597 1.00 0.00 C ATOM 171 C ILE A 10 11.295 8.881 1.919 1.00 0.00 C ATOM 172 O ILE A 10 11.646 10.013 2.286 1.00 0.00 O ATOM 173 CB ILE A 10 11.565 8.465 -0.576 1.00 0.00 C ATOM 174 CG1 ILE A 10 10.854 8.061 -1.876 1.00 0.00 C ATOM 175 CG2 ILE A 10 12.645 7.441 -0.223 1.00 0.00 C ATOM 176 CD1 ILE A 10 10.215 6.688 -1.847 1.00 0.00 C ATOM 0 H ILE A 10 10.247 10.731 0.243 1.00 0.00 H new ATOM 0 HA ILE A 10 9.894 7.816 0.659 1.00 0.00 H new ATOM 0 HB ILE A 10 12.061 9.423 -0.733 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.085 8.800 -2.098 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.574 8.095 -2.694 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.325 7.324 -1.067 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.203 7.786 0.647 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.178 6.482 0.003 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.737 6.489 -2.806 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.980 5.935 -1.659 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.467 6.651 -1.055 1.00 0.00 H new ATOM 188 N GLN A 11 11.489 7.802 2.654 1.00 0.00 N ATOM 189 CA GLN A 11 12.271 7.813 3.873 1.00 0.00 C ATOM 190 C GLN A 11 13.245 6.648 3.858 1.00 0.00 C ATOM 191 O GLN A 11 13.032 5.636 4.543 1.00 0.00 O ATOM 192 CB GLN A 11 11.386 7.713 5.117 1.00 0.00 C ATOM 193 CG GLN A 11 11.115 9.030 5.807 1.00 0.00 C ATOM 194 CD GLN A 11 9.747 9.567 5.500 1.00 0.00 C ATOM 195 OE1 GLN A 11 8.780 9.245 6.180 1.00 0.00 O ATOM 196 NE2 GLN A 11 9.643 10.368 4.488 1.00 0.00 N ATOM 0 H GLN A 11 11.105 6.887 2.419 1.00 0.00 H new ATOM 0 HA GLN A 11 12.809 8.760 3.916 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.434 7.264 4.834 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.858 7.036 5.829 1.00 0.00 H new ATOM 0 HG2 GLN A 11 11.218 8.900 6.884 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.865 9.759 5.500 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.471 10.614 3.945 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.733 10.753 4.234 1.00 0.00 H new ATOM 205 N GLY A 12 14.287 6.769 3.070 1.00 0.00 N ATOM 206 CA GLY A 12 15.278 5.731 2.963 1.00 0.00 C ATOM 207 C GLY A 12 14.718 4.512 2.287 1.00 0.00 C ATOM 208 O GLY A 12 14.518 4.498 1.069 1.00 0.00 O ATOM 0 H GLY A 12 14.469 7.587 2.488 1.00 0.00 H new ATOM 0 HA2 GLY A 12 16.136 6.100 2.401 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.639 5.465 3.957 1.00 0.00 H new ATOM 212 N MET A 13 14.415 3.504 3.074 1.00 0.00 N ATOM 213 CA MET A 13 13.820 2.297 2.548 1.00 0.00 C ATOM 214 C MET A 13 12.342 2.224 2.905 1.00 0.00 C ATOM 215 O MET A 13 11.712 1.162 2.818 1.00 0.00 O ATOM 216 CB MET A 13 14.564 1.040 2.998 1.00 0.00 C ATOM 217 CG MET A 13 15.977 0.929 2.444 1.00 0.00 C ATOM 218 SD MET A 13 16.598 -0.767 2.444 1.00 0.00 S ATOM 219 CE MET A 13 15.710 -1.441 1.033 1.00 0.00 C ATOM 0 H MET A 13 14.571 3.497 4.082 1.00 0.00 H new ATOM 0 HA MET A 13 13.908 2.340 1.462 1.00 0.00 H new ATOM 0 HB2 MET A 13 14.609 1.026 4.087 1.00 0.00 H new ATOM 0 HB3 MET A 13 13.994 0.163 2.692 1.00 0.00 H new ATOM 0 HG2 MET A 13 15.995 1.317 1.426 1.00 0.00 H new ATOM 0 HG3 MET A 13 16.645 1.555 3.036 1.00 0.00 H new ATOM 0 HE1 MET A 13 15.291 -2.412 1.297 1.00 0.00 H new ATOM 0 HE2 MET A 13 14.904 -0.763 0.752 1.00 0.00 H new ATOM 0 HE3 MET A 13 16.395 -1.557 0.193 1.00 0.00 H new ATOM 229 N LYS A 14 11.792 3.354 3.305 1.00 0.00 N ATOM 230 CA LYS A 14 10.370 3.480 3.557 1.00 0.00 C ATOM 231 C LYS A 14 9.815 4.436 2.535 1.00 0.00 C ATOM 232 O LYS A 14 10.547 5.296 2.033 1.00 0.00 O ATOM 233 CB LYS A 14 10.067 4.059 4.943 1.00 0.00 C ATOM 234 CG LYS A 14 10.773 3.406 6.105 1.00 0.00 C ATOM 235 CD LYS A 14 10.155 3.862 7.412 1.00 0.00 C ATOM 236 CE LYS A 14 10.891 3.307 8.610 1.00 0.00 C ATOM 237 NZ LYS A 14 12.087 4.100 8.962 1.00 0.00 N ATOM 0 H LYS A 14 12.320 4.212 3.465 1.00 0.00 H new ATOM 0 HA LYS A 14 9.925 2.486 3.501 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.325 5.118 4.936 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.993 3.994 5.114 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.704 2.322 6.020 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.833 3.660 6.086 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.161 4.951 7.455 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.112 3.547 7.449 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.215 3.277 9.465 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.189 2.279 8.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.553 3.676 9.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.747 4.108 8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.803 5.075 9.186 1.00 0.00 H new ATOM 251 N ALA A 15 8.577 4.307 2.224 1.00 0.00 N ATOM 252 CA ALA A 15 7.946 5.201 1.305 1.00 0.00 C ATOM 253 C ALA A 15 6.587 5.588 1.814 1.00 0.00 C ATOM 254 O ALA A 15 5.877 4.760 2.394 1.00 0.00 O ATOM 255 CB ALA A 15 7.834 4.572 -0.071 1.00 0.00 C ATOM 0 H ALA A 15 7.966 3.580 2.596 1.00 0.00 H new ATOM 0 HA ALA A 15 8.561 6.097 1.219 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.350 5.272 -0.753 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.830 4.332 -0.444 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.241 3.660 -0.007 1.00 0.00 H new ATOM 261 N VAL A 16 6.250 6.831 1.630 1.00 0.00 N ATOM 262 CA VAL A 16 4.956 7.345 1.993 1.00 0.00 C ATOM 263 C VAL A 16 4.100 7.323 0.755 1.00 0.00 C ATOM 264 O VAL A 16 4.384 8.032 -0.222 1.00 0.00 O ATOM 265 CB VAL A 16 5.017 8.810 2.524 1.00 0.00 C ATOM 266 CG1 VAL A 16 3.625 9.317 2.893 1.00 0.00 C ATOM 267 CG2 VAL A 16 5.938 8.926 3.719 1.00 0.00 C ATOM 0 H VAL A 16 6.872 7.527 1.219 1.00 0.00 H new ATOM 0 HA VAL A 16 4.553 6.726 2.794 1.00 0.00 H new ATOM 0 HB VAL A 16 5.416 9.428 1.719 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.696 10.341 3.260 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.983 9.291 2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.200 8.681 3.670 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.958 9.960 4.064 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.576 8.282 4.521 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.944 8.620 3.434 1.00 0.00 H new ATOM 277 N VAL A 17 3.110 6.506 0.766 1.00 0.00 N ATOM 278 CA VAL A 17 2.217 6.409 -0.348 1.00 0.00 C ATOM 279 C VAL A 17 0.913 7.066 -0.031 1.00 0.00 C ATOM 280 O VAL A 17 0.323 6.816 1.016 1.00 0.00 O ATOM 281 CB VAL A 17 1.934 4.948 -0.771 1.00 0.00 C ATOM 282 CG1 VAL A 17 3.006 4.442 -1.709 1.00 0.00 C ATOM 283 CG2 VAL A 17 1.807 4.048 0.448 1.00 0.00 C ATOM 0 H VAL A 17 2.890 5.883 1.543 1.00 0.00 H new ATOM 0 HA VAL A 17 2.715 6.913 -1.176 1.00 0.00 H new ATOM 0 HB VAL A 17 0.984 4.927 -1.305 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.785 3.413 -1.992 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.033 5.067 -2.602 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.974 4.481 -1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.608 3.026 0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.735 4.075 1.018 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.986 4.397 1.074 1.00 0.00 H new ATOM 293 N LEU A 18 0.500 7.928 -0.898 1.00 0.00 N ATOM 294 CA LEU A 18 -0.796 8.488 -0.833 1.00 0.00 C ATOM 295 C LEU A 18 -1.626 7.615 -1.731 1.00 0.00 C ATOM 296 O LEU A 18 -1.522 7.700 -2.954 1.00 0.00 O ATOM 297 CB LEU A 18 -0.775 9.941 -1.330 1.00 0.00 C ATOM 298 CG LEU A 18 -2.129 10.651 -1.435 1.00 0.00 C ATOM 299 CD1 LEU A 18 -2.781 10.782 -0.071 1.00 0.00 C ATOM 300 CD2 LEU A 18 -1.969 12.015 -2.087 1.00 0.00 C ATOM 0 H LEU A 18 1.064 8.264 -1.679 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.193 8.521 0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.138 10.520 -0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.305 9.958 -2.313 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.781 10.044 -2.063 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.740 11.289 -0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.938 9.791 0.354 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.133 11.360 0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.941 12.503 -2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.295 12.628 -1.488 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.556 11.893 -3.088 1.00 0.00 H new ATOM 312 N THR A 19 -2.384 6.741 -1.135 1.00 0.00 N ATOM 313 CA THR A 19 -3.133 5.750 -1.859 1.00 0.00 C ATOM 314 C THR A 19 -4.179 6.372 -2.762 1.00 0.00 C ATOM 315 O THR A 19 -4.488 7.568 -2.651 1.00 0.00 O ATOM 316 CB THR A 19 -3.802 4.747 -0.895 1.00 0.00 C ATOM 317 OG1 THR A 19 -4.548 5.456 0.105 1.00 0.00 O ATOM 318 CG2 THR A 19 -2.753 3.871 -0.231 1.00 0.00 C ATOM 0 H THR A 19 -2.502 6.694 -0.123 1.00 0.00 H new ATOM 0 HA THR A 19 -2.420 5.218 -2.489 1.00 0.00 H new ATOM 0 HB THR A 19 -4.479 4.111 -1.466 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.403 5.750 -0.272 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.240 3.169 0.446 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.205 3.318 -0.994 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.060 4.496 0.332 1.00 0.00 H new ATOM 326 N SER A 20 -4.743 5.572 -3.630 1.00 0.00 N ATOM 327 CA SER A 20 -5.803 6.001 -4.509 1.00 0.00 C ATOM 328 C SER A 20 -7.071 6.330 -3.699 1.00 0.00 C ATOM 329 O SER A 20 -8.002 6.991 -4.190 1.00 0.00 O ATOM 330 CB SER A 20 -6.045 4.887 -5.498 1.00 0.00 C ATOM 331 OG SER A 20 -5.996 3.628 -4.828 1.00 0.00 O ATOM 0 H SER A 20 -4.477 4.594 -3.748 1.00 0.00 H new ATOM 0 HA SER A 20 -5.527 6.912 -5.041 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.016 5.017 -5.976 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.294 4.919 -6.287 1.00 0.00 H new ATOM 0 HG SER A 20 -6.155 2.908 -5.473 1.00 0.00 H new ATOM 337 N GLU A 21 -7.059 5.884 -2.444 1.00 0.00 N ATOM 338 CA GLU A 21 -8.114 6.102 -1.491 1.00 0.00 C ATOM 339 C GLU A 21 -7.829 7.391 -0.695 1.00 0.00 C ATOM 340 O GLU A 21 -8.604 7.789 0.171 1.00 0.00 O ATOM 341 CB GLU A 21 -8.205 4.886 -0.556 1.00 0.00 C ATOM 342 CG GLU A 21 -8.268 3.551 -1.307 1.00 0.00 C ATOM 343 CD GLU A 21 -8.262 2.340 -0.403 1.00 0.00 C ATOM 344 OE1 GLU A 21 -7.183 1.929 0.069 1.00 0.00 O ATOM 345 OE2 GLU A 21 -9.339 1.744 -0.169 1.00 0.00 O ATOM 0 H GLU A 21 -6.282 5.344 -2.063 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.068 6.221 -2.004 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.341 4.881 0.109 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.090 4.984 0.072 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.170 3.531 -1.919 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.420 3.488 -1.988 1.00 0.00 H new ATOM 352 N GLY A 22 -6.700 8.025 -0.998 1.00 0.00 N ATOM 353 CA GLY A 22 -6.342 9.288 -0.391 1.00 0.00 C ATOM 354 C GLY A 22 -5.775 9.162 1.006 1.00 0.00 C ATOM 355 O GLY A 22 -5.922 10.067 1.815 1.00 0.00 O ATOM 0 H GLY A 22 -6.016 7.674 -1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.611 9.789 -1.025 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.225 9.926 -0.357 1.00 0.00 H new ATOM 359 N GLU A 23 -5.131 8.065 1.299 1.00 0.00 N ATOM 360 CA GLU A 23 -4.547 7.875 2.611 1.00 0.00 C ATOM 361 C GLU A 23 -3.041 7.775 2.506 1.00 0.00 C ATOM 362 O GLU A 23 -2.531 7.293 1.511 1.00 0.00 O ATOM 363 CB GLU A 23 -5.096 6.621 3.254 1.00 0.00 C ATOM 364 CG GLU A 23 -6.595 6.618 3.407 1.00 0.00 C ATOM 365 CD GLU A 23 -7.066 5.452 4.203 1.00 0.00 C ATOM 366 OE1 GLU A 23 -6.907 5.470 5.438 1.00 0.00 O ATOM 367 OE2 GLU A 23 -7.611 4.487 3.613 1.00 0.00 O ATOM 0 H GLU A 23 -4.994 7.287 0.653 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.805 8.735 3.230 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.800 5.759 2.656 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.640 6.499 4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.913 7.541 3.891 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.061 6.598 2.422 1.00 0.00 H new ATOM 374 N PHE A 24 -2.342 8.227 3.518 1.00 0.00 N ATOM 375 CA PHE A 24 -0.888 8.139 3.543 1.00 0.00 C ATOM 376 C PHE A 24 -0.491 6.934 4.355 1.00 0.00 C ATOM 377 O PHE A 24 -0.816 6.841 5.551 1.00 0.00 O ATOM 378 CB PHE A 24 -0.232 9.383 4.167 1.00 0.00 C ATOM 379 CG PHE A 24 -0.592 10.691 3.535 1.00 0.00 C ATOM 380 CD1 PHE A 24 0.258 11.284 2.621 1.00 0.00 C ATOM 381 CD2 PHE A 24 -1.776 11.334 3.863 1.00 0.00 C ATOM 382 CE1 PHE A 24 -0.067 12.490 2.047 1.00 0.00 C ATOM 383 CE2 PHE A 24 -2.104 12.539 3.290 1.00 0.00 C ATOM 384 CZ PHE A 24 -1.248 13.118 2.380 1.00 0.00 C ATOM 0 H PHE A 24 -2.752 8.663 4.344 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.545 8.062 2.511 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.502 9.423 5.222 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.850 9.263 4.120 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.184 10.796 2.356 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.448 10.882 4.577 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.604 12.946 1.334 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.029 13.030 3.552 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.502 14.065 1.927 1.00 0.00 H new ATOM 394 N LEU A 25 0.166 6.021 3.723 1.00 0.00 N ATOM 395 CA LEU A 25 0.618 4.823 4.374 1.00 0.00 C ATOM 396 C LEU A 25 2.117 4.724 4.269 1.00 0.00 C ATOM 397 O LEU A 25 2.709 5.211 3.300 1.00 0.00 O ATOM 398 CB LEU A 25 -0.030 3.565 3.763 1.00 0.00 C ATOM 399 CG LEU A 25 -1.468 3.242 4.195 1.00 0.00 C ATOM 400 CD1 LEU A 25 -2.479 4.138 3.509 1.00 0.00 C ATOM 401 CD2 LEU A 25 -1.784 1.789 3.928 1.00 0.00 C ATOM 0 H LEU A 25 0.410 6.079 2.734 1.00 0.00 H new ATOM 0 HA LEU A 25 0.321 4.878 5.421 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.018 3.670 2.678 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.598 2.708 4.007 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.538 3.430 5.266 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.483 3.876 3.843 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.273 5.178 3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.409 4.005 2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.807 1.576 4.240 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.679 1.584 2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.095 1.158 4.489 1.00 0.00 H new ATOM 413 N ILE A 26 2.724 4.132 5.260 1.00 0.00 N ATOM 414 CA ILE A 26 4.149 3.905 5.254 1.00 0.00 C ATOM 415 C ILE A 26 4.396 2.497 4.756 1.00 0.00 C ATOM 416 O ILE A 26 3.950 1.520 5.373 1.00 0.00 O ATOM 417 CB ILE A 26 4.768 4.068 6.674 1.00 0.00 C ATOM 418 CG1 ILE A 26 4.419 5.440 7.277 1.00 0.00 C ATOM 419 CG2 ILE A 26 6.285 3.862 6.643 1.00 0.00 C ATOM 420 CD1 ILE A 26 4.904 6.632 6.476 1.00 0.00 C ATOM 0 H ILE A 26 2.248 3.792 6.096 1.00 0.00 H new ATOM 0 HA ILE A 26 4.621 4.643 4.606 1.00 0.00 H new ATOM 0 HB ILE A 26 4.335 3.297 7.312 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.336 5.509 7.384 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.842 5.498 8.280 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.689 3.982 7.648 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.509 2.859 6.279 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.739 4.598 5.979 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.611 7.553 6.980 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.990 6.595 6.390 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.461 6.606 5.481 1.00 0.00 H new ATOM 432 N ILE A 27 5.043 2.382 3.642 1.00 0.00 N ATOM 433 CA ILE A 27 5.310 1.090 3.072 1.00 0.00 C ATOM 434 C ILE A 27 6.798 0.873 2.933 1.00 0.00 C ATOM 435 O ILE A 27 7.593 1.819 3.037 1.00 0.00 O ATOM 436 CB ILE A 27 4.643 0.898 1.674 1.00 0.00 C ATOM 437 CG1 ILE A 27 5.275 1.836 0.635 1.00 0.00 C ATOM 438 CG2 ILE A 27 3.143 1.136 1.750 1.00 0.00 C ATOM 439 CD1 ILE A 27 4.912 1.508 -0.793 1.00 0.00 C ATOM 0 H ILE A 27 5.401 3.169 3.101 1.00 0.00 H new ATOM 0 HA ILE A 27 4.879 0.359 3.756 1.00 0.00 H new ATOM 0 HB ILE A 27 4.814 -0.132 1.362 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.968 2.859 0.851 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.359 1.800 0.740 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.702 0.996 0.763 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.697 0.429 2.450 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.953 2.154 2.091 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.398 2.216 -1.464 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.244 0.497 -1.030 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.831 1.573 -0.918 1.00 0.00 H new ATOM 451 N ARG A 28 7.163 -0.356 2.738 1.00 0.00 N ATOM 452 CA ARG A 28 8.510 -0.730 2.450 1.00 0.00 C ATOM 453 C ARG A 28 8.817 -0.317 1.029 1.00 0.00 C ATOM 454 O ARG A 28 8.133 -0.721 0.088 1.00 0.00 O ATOM 455 CB ARG A 28 8.696 -2.241 2.631 1.00 0.00 C ATOM 456 CG ARG A 28 8.670 -2.681 4.091 1.00 0.00 C ATOM 457 CD ARG A 28 9.060 -4.138 4.254 1.00 0.00 C ATOM 458 NE ARG A 28 8.044 -5.055 3.725 1.00 0.00 N ATOM 459 CZ ARG A 28 8.276 -6.327 3.346 1.00 0.00 C ATOM 460 NH1 ARG A 28 9.496 -6.852 3.434 1.00 0.00 N ATOM 461 NH2 ARG A 28 7.287 -7.067 2.895 1.00 0.00 N ATOM 0 H ARG A 28 6.517 -1.144 2.776 1.00 0.00 H new ATOM 0 HA ARG A 28 9.195 -0.232 3.136 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.910 -2.765 2.087 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.645 -2.539 2.186 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.351 -2.057 4.670 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.671 -2.526 4.498 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.007 -4.316 3.744 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.222 -4.351 5.311 1.00 0.00 H new ATOM 0 HE ARG A 28 7.091 -4.703 3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.268 -6.290 3.792 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.658 -7.816 3.144 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.346 -6.678 2.833 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.461 -8.030 2.608 1.00 0.00 H new ATOM 475 N ARG A 29 9.802 0.514 0.883 1.00 0.00 N ATOM 476 CA ARG A 29 10.163 1.036 -0.402 1.00 0.00 C ATOM 477 C ARG A 29 10.859 -0.020 -1.242 1.00 0.00 C ATOM 478 O ARG A 29 11.779 -0.697 -0.769 1.00 0.00 O ATOM 479 CB ARG A 29 11.077 2.245 -0.242 1.00 0.00 C ATOM 480 CG ARG A 29 11.406 2.920 -1.542 1.00 0.00 C ATOM 481 CD ARG A 29 12.714 3.656 -1.493 1.00 0.00 C ATOM 482 NE ARG A 29 12.914 4.452 -2.707 1.00 0.00 N ATOM 483 CZ ARG A 29 13.897 5.333 -2.893 1.00 0.00 C ATOM 484 NH1 ARG A 29 14.836 5.499 -1.956 1.00 0.00 N ATOM 485 NH2 ARG A 29 13.926 6.054 -4.006 1.00 0.00 N ATOM 0 H ARG A 29 10.381 0.851 1.652 1.00 0.00 H new ATOM 0 HA ARG A 29 9.248 1.338 -0.911 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.601 2.966 0.423 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.003 1.930 0.240 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.442 2.174 -2.336 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.609 3.619 -1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.737 4.307 -0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.532 2.944 -1.382 1.00 0.00 H new ATOM 0 HE ARG A 29 12.249 4.322 -3.469 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.801 4.951 -1.096 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.587 6.174 -2.101 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.200 5.932 -4.712 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.675 6.730 -4.156 1.00 0.00 H new ATOM 499 N ARG A 30 10.412 -0.162 -2.460 1.00 0.00 N ATOM 500 CA ARG A 30 11.037 -1.033 -3.425 1.00 0.00 C ATOM 501 C ARG A 30 11.959 -0.163 -4.275 1.00 0.00 C ATOM 502 O ARG A 30 11.987 1.062 -4.083 1.00 0.00 O ATOM 503 CB ARG A 30 9.988 -1.705 -4.314 1.00 0.00 C ATOM 504 CG ARG A 30 8.970 -2.570 -3.580 1.00 0.00 C ATOM 505 CD ARG A 30 8.024 -3.212 -4.576 1.00 0.00 C ATOM 506 NE ARG A 30 6.847 -3.830 -3.955 1.00 0.00 N ATOM 507 CZ ARG A 30 5.831 -4.378 -4.637 1.00 0.00 C ATOM 508 NH1 ARG A 30 5.837 -4.371 -5.981 1.00 0.00 N ATOM 509 NH2 ARG A 30 4.820 -4.923 -3.974 1.00 0.00 N ATOM 0 H ARG A 30 9.593 0.329 -2.817 1.00 0.00 H new ATOM 0 HA ARG A 30 11.591 -1.824 -2.920 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.453 -0.931 -4.865 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.502 -2.323 -5.050 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.483 -3.340 -3.004 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.408 -1.963 -2.871 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.694 -2.457 -5.289 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.566 -3.970 -5.142 1.00 0.00 H new ATOM 0 HE ARG A 30 6.798 -3.844 -2.936 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.616 -3.948 -6.485 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.062 -4.789 -6.497 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.820 -4.923 -2.954 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.043 -5.342 -4.484 1.00 0.00 H new ATOM 523 N LYS A 31 12.672 -0.754 -5.208 1.00 0.00 N ATOM 524 CA LYS A 31 13.640 -0.009 -6.014 1.00 0.00 C ATOM 525 C LYS A 31 12.983 1.071 -6.866 1.00 0.00 C ATOM 526 O LYS A 31 13.446 2.206 -6.897 1.00 0.00 O ATOM 527 CB LYS A 31 14.486 -0.940 -6.905 1.00 0.00 C ATOM 528 CG LYS A 31 15.421 -1.898 -6.154 1.00 0.00 C ATOM 529 CD LYS A 31 16.326 -1.181 -5.142 1.00 0.00 C ATOM 530 CE LYS A 31 17.251 -0.156 -5.799 1.00 0.00 C ATOM 531 NZ LYS A 31 18.048 0.594 -4.799 1.00 0.00 N ATOM 0 H LYS A 31 12.607 -1.746 -5.434 1.00 0.00 H new ATOM 0 HA LYS A 31 14.301 0.483 -5.301 1.00 0.00 H new ATOM 0 HB2 LYS A 31 13.813 -1.530 -7.528 1.00 0.00 H new ATOM 0 HB3 LYS A 31 15.086 -0.326 -7.577 1.00 0.00 H new ATOM 0 HG2 LYS A 31 14.824 -2.646 -5.633 1.00 0.00 H new ATOM 0 HG3 LYS A 31 16.041 -2.431 -6.875 1.00 0.00 H new ATOM 0 HD2 LYS A 31 15.706 -0.681 -4.398 1.00 0.00 H new ATOM 0 HD3 LYS A 31 16.927 -1.919 -4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 31 17.923 -0.665 -6.490 1.00 0.00 H new ATOM 0 HE3 LYS A 31 16.657 0.543 -6.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 18.661 1.278 -5.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 17.408 1.101 -4.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 18.634 -0.070 -4.254 1.00 0.00 H new ATOM 545 N ASP A 32 11.877 0.739 -7.494 1.00 0.00 N ATOM 546 CA ASP A 32 11.203 1.659 -8.422 1.00 0.00 C ATOM 547 C ASP A 32 10.294 2.663 -7.703 1.00 0.00 C ATOM 548 O ASP A 32 9.391 3.236 -8.297 1.00 0.00 O ATOM 549 CB ASP A 32 10.402 0.875 -9.477 1.00 0.00 C ATOM 550 CG ASP A 32 10.116 1.691 -10.752 1.00 0.00 C ATOM 551 OD1 ASP A 32 11.031 1.845 -11.595 1.00 0.00 O ATOM 552 OD2 ASP A 32 8.975 2.168 -10.952 1.00 0.00 O ATOM 0 H ASP A 32 11.413 -0.163 -7.387 1.00 0.00 H new ATOM 0 HA ASP A 32 11.986 2.233 -8.918 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.953 -0.026 -9.746 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.457 0.552 -9.040 1.00 0.00 H new ATOM 557 N MET A 33 10.507 2.883 -6.433 1.00 0.00 N ATOM 558 CA MET A 33 9.713 3.880 -5.757 1.00 0.00 C ATOM 559 C MET A 33 10.312 5.246 -6.004 1.00 0.00 C ATOM 560 O MET A 33 11.358 5.598 -5.437 1.00 0.00 O ATOM 561 CB MET A 33 9.607 3.607 -4.270 1.00 0.00 C ATOM 562 CG MET A 33 8.368 2.836 -3.849 1.00 0.00 C ATOM 563 SD MET A 33 8.313 1.166 -4.511 1.00 0.00 S ATOM 564 CE MET A 33 6.789 0.550 -3.797 1.00 0.00 C ATOM 0 H MET A 33 11.200 2.404 -5.858 1.00 0.00 H new ATOM 0 HA MET A 33 8.701 3.843 -6.160 1.00 0.00 H new ATOM 0 HB2 MET A 33 10.489 3.050 -3.954 1.00 0.00 H new ATOM 0 HB3 MET A 33 9.623 4.558 -3.738 1.00 0.00 H new ATOM 0 HG2 MET A 33 8.329 2.790 -2.761 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.481 3.379 -4.177 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.838 -0.536 -3.715 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.651 0.983 -2.806 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.950 0.828 -4.435 1.00 0.00 H new ATOM 574 N LYS A 34 9.647 5.993 -6.845 1.00 0.00 N ATOM 575 CA LYS A 34 10.039 7.305 -7.238 1.00 0.00 C ATOM 576 C LYS A 34 8.938 8.255 -6.829 1.00 0.00 C ATOM 577 O LYS A 34 7.756 7.948 -7.030 1.00 0.00 O ATOM 578 CB LYS A 34 10.200 7.321 -8.754 1.00 0.00 C ATOM 579 CG LYS A 34 11.300 6.404 -9.279 1.00 0.00 C ATOM 580 CD LYS A 34 10.967 5.877 -10.669 1.00 0.00 C ATOM 581 CE LYS A 34 12.086 5.012 -11.223 1.00 0.00 C ATOM 582 NZ LYS A 34 11.672 4.286 -12.444 1.00 0.00 N ATOM 0 H LYS A 34 8.782 5.684 -7.289 1.00 0.00 H new ATOM 0 HA LYS A 34 10.978 7.599 -6.770 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.254 7.032 -9.211 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.410 8.341 -9.074 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.244 6.947 -9.311 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.436 5.567 -8.594 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.045 5.297 -10.627 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.787 6.715 -11.343 1.00 0.00 H new ATOM 0 HE2 LYS A 34 12.950 5.637 -11.448 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.400 4.296 -10.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.507 4.093 -13.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 11.221 3.388 -12.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.996 4.867 -12.981 1.00 0.00 H new ATOM 596 N VAL A 35 9.303 9.386 -6.274 1.00 0.00 N ATOM 597 CA VAL A 35 8.336 10.351 -5.764 1.00 0.00 C ATOM 598 C VAL A 35 7.525 10.952 -6.902 1.00 0.00 C ATOM 599 O VAL A 35 8.090 11.479 -7.873 1.00 0.00 O ATOM 600 CB VAL A 35 9.022 11.493 -4.954 1.00 0.00 C ATOM 601 CG1 VAL A 35 7.987 12.379 -4.268 1.00 0.00 C ATOM 602 CG2 VAL A 35 9.983 10.929 -3.924 1.00 0.00 C ATOM 0 H VAL A 35 10.276 9.671 -6.159 1.00 0.00 H new ATOM 0 HA VAL A 35 7.672 9.809 -5.091 1.00 0.00 H new ATOM 0 HB VAL A 35 9.586 12.101 -5.662 1.00 0.00 H new ATOM 0 HG11 VAL A 35 8.494 13.166 -3.711 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.337 12.827 -5.019 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.389 11.777 -3.583 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.447 11.747 -3.373 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.438 10.288 -3.231 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.755 10.346 -4.427 1.00 0.00 H new ATOM 612 N GLY A 36 6.221 10.851 -6.801 1.00 0.00 N ATOM 613 CA GLY A 36 5.357 11.418 -7.794 1.00 0.00 C ATOM 614 C GLY A 36 4.546 10.386 -8.545 1.00 0.00 C ATOM 615 O GLY A 36 3.443 10.682 -9.007 1.00 0.00 O ATOM 0 H GLY A 36 5.739 10.379 -6.036 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.679 12.124 -7.314 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.957 11.986 -8.505 1.00 0.00 H new ATOM 619 N GLN A 37 5.073 9.186 -8.685 1.00 0.00 N ATOM 620 CA GLN A 37 4.367 8.160 -9.440 1.00 0.00 C ATOM 621 C GLN A 37 3.515 7.272 -8.540 1.00 0.00 C ATOM 622 O GLN A 37 3.783 7.150 -7.329 1.00 0.00 O ATOM 623 CB GLN A 37 5.324 7.321 -10.308 1.00 0.00 C ATOM 624 CG GLN A 37 6.224 6.363 -9.548 1.00 0.00 C ATOM 625 CD GLN A 37 7.124 5.566 -10.475 1.00 0.00 C ATOM 626 OE1 GLN A 37 7.520 6.035 -11.544 1.00 0.00 O ATOM 627 NE2 GLN A 37 7.450 4.368 -10.085 1.00 0.00 N ATOM 0 H GLN A 37 5.970 8.897 -8.296 1.00 0.00 H new ATOM 0 HA GLN A 37 3.690 8.683 -10.115 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.732 6.748 -11.021 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.951 7.999 -10.887 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.837 6.925 -8.843 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.611 5.678 -8.962 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.105 4.010 -9.194 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.051 3.787 -10.670 1.00 0.00 H new ATOM 636 N GLN A 38 2.489 6.680 -9.118 1.00 0.00 N ATOM 637 CA GLN A 38 1.658 5.741 -8.414 1.00 0.00 C ATOM 638 C GLN A 38 2.256 4.356 -8.551 1.00 0.00 C ATOM 639 O GLN A 38 2.514 3.878 -9.662 1.00 0.00 O ATOM 640 CB GLN A 38 0.214 5.769 -8.924 1.00 0.00 C ATOM 641 CG GLN A 38 -0.748 4.919 -8.099 1.00 0.00 C ATOM 642 CD GLN A 38 -2.192 5.064 -8.530 1.00 0.00 C ATOM 643 OE1 GLN A 38 -2.686 4.314 -9.376 1.00 0.00 O ATOM 644 NE2 GLN A 38 -2.883 6.010 -7.959 1.00 0.00 N ATOM 0 H GLN A 38 2.213 6.840 -10.087 1.00 0.00 H new ATOM 0 HA GLN A 38 1.624 6.021 -7.361 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.140 6.800 -8.929 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.197 5.421 -9.957 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.456 3.872 -8.177 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.659 5.197 -7.049 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.444 6.613 -7.263 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.863 6.147 -8.208 1.00 0.00 H new ATOM 653 N VAL A 39 2.479 3.728 -7.442 1.00 0.00 N ATOM 654 CA VAL A 39 3.092 2.436 -7.398 1.00 0.00 C ATOM 655 C VAL A 39 2.082 1.400 -6.951 1.00 0.00 C ATOM 656 O VAL A 39 1.110 1.720 -6.240 1.00 0.00 O ATOM 657 CB VAL A 39 4.322 2.404 -6.440 1.00 0.00 C ATOM 658 CG1 VAL A 39 5.420 3.330 -6.935 1.00 0.00 C ATOM 659 CG2 VAL A 39 3.919 2.781 -5.020 1.00 0.00 C ATOM 0 H VAL A 39 2.237 4.103 -6.525 1.00 0.00 H new ATOM 0 HA VAL A 39 3.443 2.209 -8.405 1.00 0.00 H new ATOM 0 HB VAL A 39 4.706 1.384 -6.431 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.267 3.290 -6.250 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.742 3.015 -7.928 1.00 0.00 H new ATOM 0 HG13 VAL A 39 5.041 4.351 -6.983 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.796 2.751 -4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.499 3.787 -5.016 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.173 2.075 -4.654 1.00 0.00 H new ATOM 669 N SER A 40 2.285 0.200 -7.391 1.00 0.00 N ATOM 670 CA SER A 40 1.467 -0.908 -7.018 1.00 0.00 C ATOM 671 C SER A 40 2.221 -1.729 -5.983 1.00 0.00 C ATOM 672 O SER A 40 3.386 -2.079 -6.191 1.00 0.00 O ATOM 673 CB SER A 40 1.190 -1.735 -8.258 1.00 0.00 C ATOM 674 OG SER A 40 1.194 -0.891 -9.415 1.00 0.00 O ATOM 0 H SER A 40 3.040 -0.042 -8.033 1.00 0.00 H new ATOM 0 HA SER A 40 0.520 -0.578 -6.592 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.945 -2.514 -8.363 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.226 -2.235 -8.165 1.00 0.00 H new ATOM 0 HG SER A 40 1.016 -1.430 -10.214 1.00 0.00 H new ATOM 680 N PHE A 41 1.592 -1.984 -4.874 1.00 0.00 N ATOM 681 CA PHE A 41 2.201 -2.740 -3.811 1.00 0.00 C ATOM 682 C PHE A 41 1.177 -3.655 -3.197 1.00 0.00 C ATOM 683 O PHE A 41 0.026 -3.694 -3.649 1.00 0.00 O ATOM 684 CB PHE A 41 2.824 -1.805 -2.742 1.00 0.00 C ATOM 685 CG PHE A 41 1.886 -0.769 -2.152 1.00 0.00 C ATOM 686 CD1 PHE A 41 1.636 0.424 -2.817 1.00 0.00 C ATOM 687 CD2 PHE A 41 1.268 -0.988 -0.933 1.00 0.00 C ATOM 688 CE1 PHE A 41 0.791 1.370 -2.278 1.00 0.00 C ATOM 689 CE2 PHE A 41 0.420 -0.044 -0.390 1.00 0.00 C ATOM 690 CZ PHE A 41 0.181 1.135 -1.062 1.00 0.00 C ATOM 0 H PHE A 41 0.640 -1.675 -4.677 1.00 0.00 H new ATOM 0 HA PHE A 41 3.011 -3.340 -4.225 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.215 -2.419 -1.931 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.674 -1.288 -3.188 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.110 0.613 -3.769 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.452 -1.909 -0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.606 2.294 -2.806 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.056 -0.229 0.561 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.483 1.874 -0.638 1.00 0.00 H new ATOM 700 N GLU A 42 1.576 -4.404 -2.218 1.00 0.00 N ATOM 701 CA GLU A 42 0.677 -5.259 -1.514 1.00 0.00 C ATOM 702 C GLU A 42 0.562 -4.784 -0.098 1.00 0.00 C ATOM 703 O GLU A 42 1.356 -3.969 0.365 1.00 0.00 O ATOM 704 CB GLU A 42 1.139 -6.727 -1.500 1.00 0.00 C ATOM 705 CG GLU A 42 1.200 -7.422 -2.850 1.00 0.00 C ATOM 706 CD GLU A 42 2.500 -7.216 -3.603 1.00 0.00 C ATOM 707 OE1 GLU A 42 3.469 -7.963 -3.343 1.00 0.00 O ATOM 708 OE2 GLU A 42 2.568 -6.337 -4.503 1.00 0.00 O ATOM 0 H GLU A 42 2.539 -4.439 -1.884 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.281 -5.217 -2.031 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.129 -6.771 -1.047 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.467 -7.292 -0.853 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.046 -8.491 -2.702 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.376 -7.063 -3.467 1.00 0.00 H new ATOM 715 N ASN A 43 -0.414 -5.308 0.604 1.00 0.00 N ATOM 716 CA ASN A 43 -0.597 -5.014 2.021 1.00 0.00 C ATOM 717 C ASN A 43 0.585 -5.533 2.838 1.00 0.00 C ATOM 718 O ASN A 43 0.845 -5.081 3.948 1.00 0.00 O ATOM 719 CB ASN A 43 -1.941 -5.559 2.540 1.00 0.00 C ATOM 720 CG ASN A 43 -3.084 -4.626 2.213 1.00 0.00 C ATOM 721 OD1 ASN A 43 -3.641 -4.682 1.138 1.00 0.00 O ATOM 722 ND2 ASN A 43 -3.440 -3.772 3.125 1.00 0.00 N ATOM 0 H ASN A 43 -1.107 -5.950 0.218 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.629 -3.931 2.142 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.132 -6.537 2.099 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.884 -5.701 3.619 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -4.208 -3.125 2.946 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.952 -3.749 4.020 1.00 0.00 H new ATOM 729 N GLU A 44 1.325 -6.451 2.234 1.00 0.00 N ATOM 730 CA GLU A 44 2.525 -7.026 2.810 1.00 0.00 C ATOM 731 C GLU A 44 3.705 -6.063 2.697 1.00 0.00 C ATOM 732 O GLU A 44 4.709 -6.212 3.396 1.00 0.00 O ATOM 733 CB GLU A 44 2.850 -8.325 2.095 1.00 0.00 C ATOM 734 CG GLU A 44 1.728 -9.325 2.176 1.00 0.00 C ATOM 735 CD GLU A 44 1.868 -10.463 1.203 1.00 0.00 C ATOM 736 OE1 GLU A 44 2.820 -11.265 1.332 1.00 0.00 O ATOM 737 OE2 GLU A 44 0.988 -10.602 0.316 1.00 0.00 O ATOM 0 H GLU A 44 1.101 -6.823 1.311 1.00 0.00 H new ATOM 0 HA GLU A 44 2.346 -7.218 3.868 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.070 -8.115 1.048 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.751 -8.759 2.529 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.682 -9.726 3.188 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.783 -8.814 1.992 1.00 0.00 H new ATOM 744 N ASP A 45 3.598 -5.076 1.821 1.00 0.00 N ATOM 745 CA ASP A 45 4.666 -4.089 1.669 1.00 0.00 C ATOM 746 C ASP A 45 4.512 -3.057 2.721 1.00 0.00 C ATOM 747 O ASP A 45 5.471 -2.410 3.098 1.00 0.00 O ATOM 748 CB ASP A 45 4.638 -3.366 0.316 1.00 0.00 C ATOM 749 CG ASP A 45 4.998 -4.224 -0.855 1.00 0.00 C ATOM 750 OD1 ASP A 45 4.128 -4.952 -1.361 1.00 0.00 O ATOM 751 OD2 ASP A 45 6.144 -4.175 -1.320 1.00 0.00 O ATOM 0 H ASP A 45 2.794 -4.934 1.209 1.00 0.00 H new ATOM 0 HA ASP A 45 5.608 -4.633 1.744 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.640 -2.958 0.158 1.00 0.00 H new ATOM 0 HB3 ASP A 45 5.325 -2.521 0.356 1.00 0.00 H new ATOM 756 N ILE A 46 3.303 -2.913 3.213 1.00 0.00 N ATOM 757 CA ILE A 46 3.013 -1.902 4.182 1.00 0.00 C ATOM 758 C ILE A 46 3.729 -2.221 5.487 1.00 0.00 C ATOM 759 O ILE A 46 3.828 -3.384 5.893 1.00 0.00 O ATOM 760 CB ILE A 46 1.477 -1.730 4.412 1.00 0.00 C ATOM 761 CG1 ILE A 46 0.745 -1.733 3.060 1.00 0.00 C ATOM 762 CG2 ILE A 46 1.188 -0.415 5.145 1.00 0.00 C ATOM 763 CD1 ILE A 46 -0.763 -1.657 3.164 1.00 0.00 C ATOM 0 H ILE A 46 2.505 -3.492 2.951 1.00 0.00 H new ATOM 0 HA ILE A 46 3.379 -0.950 3.796 1.00 0.00 H new ATOM 0 HB ILE A 46 1.123 -2.560 5.023 1.00 0.00 H new ATOM 0 HG12 ILE A 46 1.099 -0.889 2.467 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.014 -2.639 2.517 1.00 0.00 H new ATOM 0 HG21 ILE A 46 0.114 -0.312 5.297 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.692 -0.419 6.111 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.552 0.422 4.549 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.197 -1.664 2.164 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.133 -2.514 3.727 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.047 -0.737 3.676 1.00 0.00 H new ATOM 775 N TYR A 47 4.250 -1.195 6.105 1.00 0.00 N ATOM 776 CA TYR A 47 4.982 -1.295 7.371 1.00 0.00 C ATOM 777 C TYR A 47 4.007 -1.454 8.531 1.00 0.00 C ATOM 778 O TYR A 47 4.406 -1.618 9.687 1.00 0.00 O ATOM 779 CB TYR A 47 5.806 -0.020 7.588 1.00 0.00 C ATOM 780 CG TYR A 47 7.296 -0.176 7.431 1.00 0.00 C ATOM 781 CD1 TYR A 47 7.941 0.285 6.294 1.00 0.00 C ATOM 782 CD2 TYR A 47 8.065 -0.760 8.429 1.00 0.00 C ATOM 783 CE1 TYR A 47 9.305 0.171 6.154 1.00 0.00 C ATOM 784 CE2 TYR A 47 9.431 -0.882 8.294 1.00 0.00 C ATOM 785 CZ TYR A 47 10.045 -0.412 7.155 1.00 0.00 C ATOM 786 OH TYR A 47 11.408 -0.516 7.019 1.00 0.00 O ATOM 0 H TYR A 47 4.185 -0.242 5.748 1.00 0.00 H new ATOM 0 HA TYR A 47 5.639 -2.163 7.328 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.462 0.738 6.885 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.601 0.358 8.590 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.363 0.742 5.504 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.585 -1.124 9.325 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.792 0.538 5.262 1.00 0.00 H new ATOM 0 HE2 TYR A 47 10.016 -1.343 9.076 1.00 0.00 H new ATOM 0 HH TYR A 47 11.784 -0.951 7.813 1.00 0.00 H new